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首页> 外文期刊>Physical chemistry chemical physics: PCCP >On the nature of non-covalent interactions in isomers of 2,5-dichloro-l,4-benzoquinone dimers-ground-and excited-state properties
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On the nature of non-covalent interactions in isomers of 2,5-dichloro-l,4-benzoquinone dimers-ground-and excited-state properties

机译：关于2,5-二氯-1,4-苯醌二聚物的异构体中非共价相互作用的性质-基态和激发态性质

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摘要

The competition between non-covalent interactions (NCIs), such as C-H---0, C-H---CI, C-CI---0, C-Cl Cl-C, C-O C, C-Cl-C and C-O-? ?%. in the isomers of the 2,5-dichloro-l,4-benzoquinone (DCBQ) dimer were investigated by quantum chemical calculations to study the properties of the ground and excited states. All the interactions were identified through bond critical points (BCP) with an atoms in molecule (AIM) study. Isomer 1 (l_H) and isomer 6 (l_P) were surprisingly very stable, and the largest stabilization energies of 4.16 and 5.39 kcal mol~(-1), respectively, were observed for the ground state and 5.67 and 6.07 kcal mol~(-1), respectively, were observed for the excited state at the MP2/6-31++G(d,p) level of theory. The orientations of the excited-state isomers were similar to those of the ground-state except for isomer 5 (l_X) and isomer 9 (l_M), which disturbed the relative energy stability order. The calculated absorption spectra have shown two absorption splits for isomers 5, 7, 8 and 9 through the acute angle between the transition dipole moment of the monomers. The circular dichroism (CD) couplet of the CD spectrum and the value of optical rotation (OR) have indicated that isomers 1, 3, 5, 7, 8 and 9 have chiral characteristics. The study of the absorption and CD spectra has revealed the impact of intermolecular NCIs on chirality.
机译：非共价相互作用（NCI）之间的竞争，例如CH --- 0，CH --- CI，C-CI --- 0，C-Cl Cl-C，CO C，C-Cl-C和CO -？ ％。通过量子化学计算研究了2,5-二氯-1,4-苯醌（DCBQ）二聚体的异构体，以研究基态和激发态的性质。所有的相互作用都通过与分子中原子（AIM）研究的键临界点（BCP）进行鉴定。异构体1（l_H）和异构体6（l_P）出奇地非常稳定，在基态和5.67和6.07 kcal mol〜（-）处观察到最大的稳定能分别为4.16和5.39 kcal mol〜（-1）。 1）分别在理论上在MP2 / 6-31 ++ G（d，p）的水平上观察到了激发态。激发态异构体的取向与基态的取向相似，除了异构体5（lX）和异构体9（lM）干扰了相对能量稳定性的顺序。计算得出的吸收光谱通过单体的跃迁偶极矩之间的锐角显示了异构体5、7、8和9的两个吸收分裂。 CD光谱的圆二色性（CD）对和旋光度（OR）的值表明异构体1、3、5、7、8和9具有手性特征。吸收光谱和CD光谱的研究揭示了分子间NCI对手性的影响。

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